ID: ALA3680111
Chembl Id: CHEMBL3680111
PubChem CID: 46234222
Max Phase: Preclinical
Molecular Formula: C31H39F3N4O4S
Molecular Weight: 620.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(S(=O)(=O)N2CCC3(CCN(c4ccc(N5CC[C@H](N6CCC[C@@H]6C)C5)cc4C(F)(F)F)C3=O)CC2)cc1
Standard InChI: InChI=1S/C31H39F3N4O4S/c1-22-4-3-15-37(22)24-11-16-35(21-24)23-5-10-28(27(20-23)31(32,33)34)38-19-14-30(29(38)39)12-17-36(18-13-30)43(40,41)26-8-6-25(42-2)7-9-26/h5-10,20,22,24H,3-4,11-19,21H2,1-2H3/t22-,24-/m0/s1
Standard InChI Key: NHSTXELYWXZEQB-UPVQGACJSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 620.74 | Molecular Weight (Monoisotopic): 620.2644 | AlogP: 4.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.40 | Molecular Species: BASE | HBA: 6 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.67 | CX LogP: 4.10 | CX LogD: 1.85 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.45 | Np Likeness Score: -1.12 |
| 1. (2013) Substituted piperidine spiro pyrrolidinone and piperidinone, preparation and therapeutic use thereof, |
Source(1):
